# generated using pymatgen
data_Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28692898
_cell_length_b   13.13285049
_cell_length_c   47.12543936
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   113.09346927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe
_chemical_formula_sum   Fe216
_cell_volume   5856.32028495
_cell_formula_units_Z   216
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe1  1  0.705835  0.135260  0.289634  1
  Fe  Fe2  1  0.206101  0.135778  0.289697  1
  Fe  Fe3  1  0.274285  0.772953  0.305559  1
  Fe  Fe4  1  0.635921  0.498766  0.274515  1
  Fe  Fe5  1  0.775061  0.772935  0.305550  1
  Fe  Fe6  1  0.139337  0.498784  0.274508  1
  Fe  Fe7  1  0.671567  0.316525  0.281573  1
  Fe  Fe8  1  0.174236  0.319072  0.281943  1
  Fe  Fe9  1  0.240300  0.954289  0.297686  1
  Fe  Fe10  1  0.809603  0.592809  0.315117  1
  Fe  Fe11  1  0.740131  0.953941  0.297668  1
  Fe  Fe12  1  0.310515  0.591534  0.314274  1
  Fe  Fe13  1  0.421283  0.319005  0.281952  1
  Fe  Fe14  1  0.921407  0.316529  0.281565  1
  Fe  Fe15  1  0.990391  0.954287  0.297675  1
  Fe  Fe16  1  0.557435  0.591529  0.314263  1
  Fe  Fe17  1  0.490208  0.953942  0.297678  1
  Fe  Fe18  1  0.059636  0.592816  0.315115  1
  Fe  Fe19  1  0.455825  0.135710  0.289666  1
  Fe  Fe20  1  0.956323  0.135730  0.289650  1
  Fe  Fe21  1  0.024506  0.772602  0.305255  1
  Fe  Fe22  1  0.591879  0.409077  0.324400  1
  Fe  Fe23  1  0.524026  0.771652  0.305116  1
  Fe  Fe24  1  0.888425  0.500372  0.274170  1
  Fe  Fe25  1  0.910811  0.045396  0.340720  1
  Fe  Fe26  1  0.411006  0.045390  0.340744  1
  Fe  Fe27  1  0.479528  0.682639  0.356874  1
  Fe  Fe28  1  0.842563  0.408687  0.324485  1
  Fe  Fe29  1  0.979621  0.682811  0.357010  1
  Fe  Fe30  1  0.343124  0.409787  0.324037  1
  Fe  Fe31  1  0.876903  0.227155  0.332564  1
  Fe  Fe32  1  0.376599  0.226755  0.332746  1
  Fe  Fe33  1  0.445254  0.863797  0.348655  1
  Fe  Fe34  1  0.013880  0.500983  0.365507  1
  Fe  Fe35  1  0.945210  0.863919  0.348719  1
  Fe  Fe36  1  0.513710  0.501143  0.365577  1
  Fe  Fe37  1  0.626674  0.227145  0.332579  1
  Fe  Fe38  1  0.126615  0.226775  0.332729  1
  Fe  Fe39  1  0.195143  0.863929  0.348732  1
  Fe  Fe40  1  0.763542  0.500975  0.365514  1
  Fe  Fe41  1  0.694955  0.863791  0.348642  1
  Fe  Fe42  1  0.263890  0.501150  0.365572  1
  Fe  Fe43  1  0.660929  0.045445  0.340698  1
  Fe  Fe44  1  0.160879  0.045329  0.340758  1
  Fe  Fe45  1  0.229762  0.682652  0.356930  1
  Fe  Fe46  1  0.797521  0.318595  0.374104  1
  Fe  Fe47  1  0.729300  0.682634  0.356922  1
  Fe  Fe48  1  0.093654  0.409093  0.324387  1
  Fe  Fe49  1  0.115557  0.954589  0.390548  1
  Fe  Fe50  1  0.615546  0.954636  0.390496  1
  Fe  Fe51  1  0.683802  0.591042  0.407021  1
  Fe  Fe52  1  0.047646  0.318695  0.374081  1
  Fe  Fe53  1  0.183769  0.591075  0.407015  1
  Fe  Fe54  1  0.547523  0.318677  0.374109  1
  Fe  Fe55  1  0.081526  0.136531  0.382439  1
  Fe  Fe56  1  0.581519  0.136576  0.382404  1
  Fe  Fe57  1  0.649612  0.772785  0.398612  1
  Fe  Fe58  1  0.217891  0.409199  0.415505  1
  Fe  Fe59  1  0.149691  0.772808  0.398675  1
  Fe  Fe60  1  0.717841  0.409182  0.415510  1
  Fe  Fe61  1  0.831529  0.136592  0.382375  1
  Fe  Fe62  1  0.331517  0.136513  0.382468  1
  Fe  Fe63  1  0.399654  0.772802  0.398630  1
  Fe  Fe64  1  0.967855  0.409202  0.415481  1
  Fe  Fe65  1  0.899623  0.772790  0.398657  1
  Fe  Fe66  1  0.467885  0.409179  0.415534  1
  Fe  Fe67  1  0.865510  0.954614  0.390501  1
  Fe  Fe68  1  0.365594  0.954613  0.390544  1
  Fe  Fe69  1  0.433798  0.591089  0.407023  1
  Fe  Fe70  1  1.001981  0.227445  0.423952  1
  Fe  Fe71  1  0.933754  0.590988  0.407010  1
  Fe  Fe72  1  0.297613  0.318702  0.374126  1
  Fe  Fe73  1  0.320112  0.863624  0.440327  1
  Fe  Fe74  1  0.820075  0.863623  0.440251  1
  Fe  Fe75  1  0.888060  0.499557  0.456911  1
  Fe  Fe76  1  0.252035  0.227416  0.424004  1
  Fe  Fe77  1  0.388134  0.499583  0.456920  1
  Fe  Fe78  1  0.751938  0.227414  0.423971  1
  Fe  Fe79  1  0.286118  0.045602  0.432270  1
  Fe  Fe80  1  0.786073  0.045652  0.432184  1
  Fe  Fe81  1  0.854100  0.681558  0.448486  1
  Fe  Fe82  1  0.422396  0.317971  0.465589  1
  Fe  Fe83  1  0.354074  0.681611  0.448495  1
  Fe  Fe84  1  0.922224  0.317995  0.465498  1
  Fe  Fe85  1  0.036106  0.045637  0.432210  1
  Fe  Fe86  1  0.536070  0.045617  0.432243  1
  Fe  Fe87  1  0.604068  0.681582  0.448477  1
  Fe  Fe88  1  0.172393  0.317998  0.465509  1
  Fe  Fe89  1  0.104103  0.681588  0.448503  1
  Fe  Fe90  1  0.672218  0.317968  0.465579  1
  Fe  Fe91  1  0.070128  0.863624  0.440305  1
  Fe  Fe92  1  0.570063  0.863629  0.440269  1
  Fe  Fe93  1  0.638096  0.499557  0.456943  1
  Fe  Fe94  1  0.206684  0.136589  0.473968  1
  Fe  Fe95  1  0.138098  0.499582  0.456887  1
  Fe  Fe96  1  0.501999  0.227398  0.424017  1
  Fe  Fe97  1  0.524385  0.772272  0.489967  1
  Fe  Fe98  1  0.024535  0.772256  0.489981  1
  Fe  Fe99  1  0.092462  0.408210  0.506920  1
  Fe  Fe100  1  0.456573  0.136507  0.474042  1
  Fe  Fe101  1  0.592555  0.408387  0.507144  1
  Fe  Fe102  1  0.956625  0.136653  0.473901  1
  Fe  Fe103  1  0.490529  0.954517  0.482004  1
  Fe  Fe104  1  0.990640  0.954610  0.481897  1
  Fe  Fe105  1  0.058331  0.589901  0.498253  1
  Fe  Fe106  1  0.626926  0.227532  0.515878  1
  Fe  Fe107  1  0.558310  0.589939  0.498275  1
  Fe  Fe108  1  0.127295  0.227578  0.515726  1
  Fe  Fe109  1  0.240624  0.954512  0.482018  1
  Fe  Fe110  1  0.740582  0.954614  0.481883  1
  Fe  Fe111  1  0.808333  0.589924  0.498275  1
  Fe  Fe112  1  0.377295  0.227538  0.515880  1
  Fe  Fe113  1  0.308281  0.589917  0.498252  1
  Fe  Fe114  1  0.876954  0.227573  0.515722  1
  Fe  Fe115  1  0.274450  0.772243  0.490044  1
  Fe  Fe116  1  0.774460  0.772266  0.489918  1
  Fe  Fe117  1  0.842264  0.408302  0.507028  1
  Fe  Fe118  1  0.411030  0.045372  0.523840  1
  Fe  Fe119  1  0.342764  0.408316  0.507032  1
  Fe  Fe120  1  0.706524  0.136591  0.473950  1
  Fe  Fe121  1  0.728561  0.680325  0.539481  1
  Fe  Fe122  1  0.228430  0.680083  0.539635  1
  Fe  Fe123  1  0.298367  0.318623  0.557768  1
  Fe  Fe124  1  0.661020  0.045616  0.523655  1
  Fe  Fe125  1  0.796996  0.318609  0.557770  1
  Fe  Fe126  1  0.161277  0.045618  0.523663  1
  Fe  Fe127  1  0.694864  0.863167  0.531370  1
  Fe  Fe128  1  0.194926  0.862901  0.531622  1
  Fe  Fe129  1  0.262437  0.497873  0.548216  1
  Fe  Fe130  1  0.831429  0.136619  0.565461  1
  Fe  Fe131  1  0.762429  0.498486  0.548494  1
  Fe  Fe132  1  0.332072  0.136710  0.565635  1
  Fe  Fe133  1  0.444696  0.862908  0.531614  1
  Fe  Fe134  1  0.945020  0.863164  0.531377  1
  Fe  Fe135  1  0.012245  0.497859  0.548216  1
  Fe  Fe136  1  0.581379  0.136693  0.565637  1
  Fe  Fe137  1  0.512879  0.498499  0.548495  1
  Fe  Fe138  1  0.081943  0.136630  0.565461  1
  Fe  Fe139  1  0.478264  0.680219  0.539530  1
  Fe  Fe140  1  0.978733  0.680200  0.539534  1
  Fe  Fe141  1  0.047417  0.318083  0.557529  1
  Fe  Fe142  1  0.615127  0.953998  0.573015  1
  Fe  Fe143  1  0.547924  0.319102  0.558053  1
  Fe  Fe144  1  0.911208  0.045744  0.523570  1
  Fe  Fe145  1  0.932978  0.587179  0.589291  1
  Fe  Fe146  1  0.431135  0.587202  0.589292  1
  Fe  Fe147  1  0.502846  0.228837  0.607759  1
  Fe  Fe148  1  0.865468  0.954146  0.572883  1
  Fe  Fe149  1  1.001591  0.226338  0.607423  1
  Fe  Fe150  1  0.365061  0.953345  0.573426  1
  Fe  Fe151  1  0.899224  0.770761  0.580544  1
  Fe  Fe152  1  0.398090  0.770107  0.581018  1
  Fe  Fe153  1  0.470375  0.411726  0.600462  1
  Fe  Fe154  1  0.035662  0.043908  0.614805  1
  Fe  Fe155  1  0.966633  0.407969  0.599392  1
  Fe  Fe156  1  0.535197  0.044473  0.614966  1
  Fe  Fe157  1  0.648417  0.770756  0.580543  1
  Fe  Fe158  1  0.148858  0.770099  0.581022  1
  Fe  Fe159  1  0.218180  0.407982  0.599391  1
  Fe  Fe160  1  0.785132  0.043882  0.614806  1
  Fe  Fe161  1  0.718159  0.411715  0.600463  1
  Fe  Fe162  1  0.286197  0.044520  0.614962  1
  Fe  Fe163  1  0.682808  0.588690  0.589591  1
  Fe  Fe164  1  0.181669  0.586420  0.589306  1
  Fe  Fe165  1  0.253017  0.227279  0.607522  1
  Fe  Fe166  1  0.818652  0.860333  0.621596  1
  Fe  Fe167  1  0.751096  0.227246  0.607526  1
  Fe  Fe168  1  0.115668  0.954015  0.573019  1
  Fe  Fe169  1  0.135758  0.494579  0.640793  1
  Fe  Fe170  1  0.643929  0.510939  0.644230  1
  Fe  Fe171  1  0.704747  0.132602  0.656895  1
  Fe  Fe172  1  0.069783  0.861100  0.621880  1
  Fe  Fe173  1  0.204891  0.132631  0.656893  1
  Fe  Fe174  1  0.568250  0.861059  0.621880  1
  Fe  Fe175  1  0.102971  0.674573  0.630362  1
  Fe  Fe176  1  0.597891  0.676281  0.629593  1
  Fe  Fe177  1  0.672235  0.319654  0.649845  1
  Fe  Fe178  1  0.239076  0.950680  0.664004  1
  Fe  Fe179  1  0.171651  0.314553  0.649406  1
  Fe  Fe180  1  0.736969  0.946157  0.663741  1
  Fe  Fe181  1  0.855430  0.676290  0.629590  1
  Fe  Fe182  1  0.348606  0.674565  0.630362  1
  Fe  Fe183  1  0.424403  0.319683  0.649841  1
  Fe  Fe184  1  0.986252  0.946186  0.663741  1
  Fe  Fe185  1  0.919855  0.314548  0.649409  1
  Fe  Fe186  1  0.488646  0.950633  0.664006  1
  Fe  Fe187  1  0.887239  0.499849  0.641931  1
  Fe  Fe188  1  0.389527  0.499857  0.641937  1
  Fe  Fe189  1  0.455961  0.134883  0.656972  1
  Fe  Fe190  1  0.025227  0.764691  0.670071  1
  Fe  Fe191  1  0.953572  0.130139  0.656939  1
  Fe  Fe192  1  0.318223  0.859531  0.622807  1
  Fe  Fe193  1  0.341808  0.406605  0.692924  1
  Fe  Fe194  1  0.841794  0.406603  0.692925  1
  Fe  Fe195  1  0.900174  0.023276  0.706955  1
  Fe  Fe196  1  0.271587  0.766106  0.672136  1
  Fe  Fe197  1  0.407997  0.038906  0.707252  1
  Fe  Fe198  1  0.767065  0.757028  0.668723  1
  Fe  Fe199  1  0.305941  0.585078  0.683039  1
  Fe  Fe200  1  0.816471  0.598399  0.687483  1
  Fe  Fe201  1  0.872534  0.217071  0.699972  1
  Fe  Fe202  1  0.443810  0.854362  0.713925  1
  Fe  Fe203  1  0.374391  0.222494  0.699995  1
  Fe  Fe204  1  0.925755  0.825344  0.711686  1
  Fe  Fe205  1  0.056108  0.585095  0.683024  1
  Fe  Fe206  1  0.558908  0.598382  0.687487  1
  Fe  Fe207  1  0.625155  0.222488  0.699997  1
  Fe  Fe208  1  0.187628  0.854372  0.713926  1
  Fe  Fe209  1  0.121582  0.217060  0.699970  1
  Fe  Fe210  1  0.676650  0.825336  0.711687  1
  Fe  Fe211  1  0.088869  0.400743  0.692185  1
  Fe  Fe212  1  0.594260  0.411506  0.693051  1
  Fe  Fe213  1  0.658366  0.032831  0.706978  1
  Fe  Fe214  1  0.227862  0.678821  0.722385  1
  Fe  Fe215  1  0.151551  0.032820  0.706981  1
  Fe  Fe216  1  0.516518  0.764630  0.670076  1
